N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide

C7H7BrN2OS — CID 76880215

IUPACN-(5-bromo-1,3-thiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C7H7BrN2OS/c1-2-3-6(11)10-7-9-4-5(8)12-7/h2-4H,1H3,(H,9,10,11)
InChIKeyDTFKXJHWQVFEDV-UHFFFAOYSA-N
MW247.12 g/mol
LogP2.42
Rot. Bonds2

About N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide

N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide (PubChem CID 76880215) has the molecular formula C7H7BrN2OS and a molecular weight of 247.12 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)but-2-enamide
PubChem CID76880215
Molecular FormulaC7H7BrN2OS
Molecular Weight247.12 g/mol
Exact Mass245.95
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C7H7BrN2OS/c1-2-3-6(11)10-7-9-4-5(8)12-7/h2-4H,1H3,(H,9,10,11)
InChIKeyDTFKXJHWQVFEDV-UHFFFAOYSA-N
XLogP2.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
methyl 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetate
CID 53352081
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788
2-amino-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 60785743
(2S)-N-(5-bromo-1,3-thiazol-2-yl)-2-(methylamino)propanamide
CID 130563823
N-(5-bromo-1,3-thiazol-2-yl)-2-methylpyrazole-3-carboxamide
CID 1235992
N-(5-bromo-1,3-thiazol-2-yl)-5-methylpyrazine-2-carboxamide
CID 103602102
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
7-amino-N-(5-bromo-1,3-thiazol-2-yl)heptanamide
CID 60783690
N-(5-bromo-1,3-thiazol-2-yl)cyclooctanecarboxamide
CID 65018719
N-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 79161232
N-(5-bromo-1,3-thiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 54860719

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide (CID 76880215) is N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide is CC=CC(=O)Nc1ncc(Br)s1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide?
The InChIKey is DTFKXJHWQVFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2OS/c1-2-3-6(11)10-7-9-4-5(8)12-7/h2-4H,1H3,(H,9,10,11).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide?
N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide has a molecular weight of 247.12 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)but-2-enamide is sourced from PubChem (CID 76880215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).